============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 8 1.000 58.018 -17.623 -6.689 -99.200 -91.000 TYR 10 0.840 59.941 -6.846 -0.178 -99.200 -91.000 TRP 11 1.040 65.666 -10.870 -4.914 -99.200 -91.000 TRP6 11 1.020 67.482 -9.604 -4.003 -99.200 -91.000 TRP 25 1.040 70.317 -5.308 -2.026 -99.200 -91.000 TRP6 25 1.020 70.031 -6.731 -0.144 -99.200 -91.000 PHE 28 1.000 74.963 -1.004 3.158 -99.200 -91.000 TYR 29 0.840 68.316 -2.096 4.427 -99.200 -91.000 TYR 40 0.840 53.515 2.334 5.277 -99.200 -91.000 HIS 43 0.900 50.295 11.416 -2.265 -99.200 -91.000 HIS 47 0.900 54.919 3.785 -4.097 -99.200 -91.000 TRP 48 1.040 54.616 -3.042 0.153 -99.200 -91.000 TRP6 48 1.020 55.606 -2.601 2.290 -99.200 -91.000 HIS 50 0.900 63.948 -2.277 -3.718 -99.200 -91.000 HIS 63 0.900 62.325 9.142 13.679 -99.200 -91.000 TYR 71 0.840 59.046 5.731 4.967 -99.200 -91.000 TYR 72 0.840 53.642 11.597 2.391 -99.200 -91.000 HIS 76 0.900 54.154 8.961 -5.105 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwoA6 GLY 406 HA2 -0.00 0.03 -0.11 -0.51 4.01 3.43 2jwoA6 GLY 406 HA3 0.03 -0.03 0.09 -0.51 4.01 3.60 2jwoA6 PRO 407 HA 0.02 0.11 0.43 -0.51 4.44 4.48 2jwoA6 PRO 407 HB2 0.01 0.03 -0.03 -0.04 2.28 2.26 2jwoA6 PRO 407 HB3 0.02 0.00 0.07 -0.04 2.02 2.08 2jwoA6 PRO 407 HG2 0.01 0.02 0.05 -0.04 2.03 2.08 2jwoA6 PRO 407 HG3 0.02 0.03 0.05 -0.04 2.03 2.08 2jwoA6 PRO 407 HD2 0.02 0.21 0.13 -0.04 3.68 3.99 2jwoA6 PRO 407 HD3 0.03 0.08 0.10 -0.04 3.65 3.82 2jwoA6 LEU 408 H 0.01 0.19 -0.20 -0.55 8.37 7.83 2jwoA6 LEU 408 HA 0.01 0.16 0.66 -0.75 4.35 4.42 2jwoA6 LEU 408 HB2 0.01 -0.03 0.06 -0.04 1.64 1.63 2jwoA6 LEU 408 HB3 0.01 0.01 0.14 -0.04 1.64 1.75 2jwoA6 LEU 408 HG 0.01 -0.03 0.02 -0.04 1.64 1.59 2jwoA6 LEU 408 HD13 0.01 0.01 0.06 -0.04 0.93 0.97 2jwoA6 LEU 408 HD23 0.01 0.02 -0.17 -0.04 0.89 0.70 2jwoA6 GLY 409 H 0.01 0.28 -0.91 -0.55 8.43 7.27 2jwoA6 GLY 409 HA2 0.01 0.02 0.36 -0.51 4.01 3.89 2jwoA6 GLY 409 HA3 0.00 -0.03 0.32 -0.51 4.01 3.79 2jwoA6 SER 410 H -0.01 0.16 0.14 -0.55 8.46 8.21 2jwoA6 SER 410 HA 0.01 0.20 0.96 -0.75 4.49 4.91 2jwoA6 SER 410 HB2 0.01 0.05 0.06 -0.04 3.95 4.03 2jwoA6 SER 410 HB3 0.02 -0.02 -0.06 -0.04 3.93 3.83 2jwoA6 PRO 411 HA -0.08 0.12 0.43 -0.51 4.44 4.39 2jwoA6 PRO 411 HB2 0.02 -0.23 0.14 -0.04 2.28 2.17 2jwoA6 PRO 411 HB3 0.06 0.07 0.09 -0.04 2.02 2.20 2jwoA6 PRO 411 HG2 0.08 -0.01 -0.02 -0.04 2.03 2.04 2jwoA6 PRO 411 HG3 0.06 0.04 0.06 -0.04 2.03 2.15 2jwoA6 PRO 411 HD2 0.03 0.11 0.22 -0.04 3.68 4.00 2jwoA6 PRO 411 HD3 0.02 0.25 0.19 -0.04 3.65 4.07 2jwoA6 GLU 412 H -0.57 0.07 0.10 -0.55 8.60 7.66 2jwoA6 GLU 412 HA -0.24 0.14 0.51 -0.75 4.29 3.95 2jwoA6 GLU 412 HB2 -0.36 0.09 -0.43 -0.04 2.09 1.35 2jwoA6 GLU 412 HB3 -0.64 -0.03 0.11 -0.04 1.99 1.39 2jwoA6 GLU 412 HG2 -0.19 -0.04 0.07 -0.04 2.34 2.14 2jwoA6 GLU 412 HG3 -0.21 -0.05 0.15 -0.04 2.34 2.19 2jwoA6 PHE 413 H -0.09 0.10 0.04 -0.55 8.34 7.84 2jwoA6 PHE 413 HA -0.05 0.25 0.89 -0.75 4.62 4.96 2jwoA6 PHE 413 HB2 0.05 -0.02 0.15 -0.04 3.15 3.28 2jwoA6 PHE 413 HB3 0.01 0.04 0.20 -0.04 3.06 3.27 2jwoA6 PHE 413 HD2 -0.00 0.03 0.02 -0.04 7.28 7.29 2jwoA6 PHE 413 HE2 -0.01 0.03 -0.02 -0.04 7.38 7.34 2jwoA6 PHE 413 HZ -0.01 0.03 -0.03 -0.04 7.32 7.27 2jwoA6 GLY 414 H -0.11 0.31 -0.14 -0.55 8.43 7.94 2jwoA6 GLY 414 HA2 -0.21 0.09 0.29 -0.51 4.01 3.66 2jwoA6 GLY 414 HA3 -0.07 0.09 0.49 -0.51 4.01 4.01 2jwoA6 TYR 415 H -0.67 0.19 0.09 -0.55 8.29 7.35 2jwoA6 TYR 415 HA -0.27 0.22 0.63 -0.75 4.56 4.39 2jwoA6 TYR 415 HB2 -0.64 -0.01 0.15 -0.04 3.06 2.53 2jwoA6 TYR 415 HB3 -0.39 -0.05 0.20 -0.04 2.98 2.70 2jwoA6 TYR 415 HD2 -0.27 -0.00 0.01 -0.04 7.15 6.84 2jwoA6 TYR 415 HE2 -0.39 0.03 -0.06 -0.04 6.85 6.40 2jwoA6 TRP 416 H -0.22 0.09 -0.70 -0.55 7.97 6.59 2jwoA6 TRP 416 HA -0.05 0.08 0.43 -0.75 4.62 4.32 2jwoA6 TRP 416 HB2 -0.02 0.02 0.06 -0.04 3.23 3.25 2jwoA6 TRP 416 HB3 -0.02 0.06 0.17 -0.04 3.23 3.39 2jwoA6 TRP 416 HD1 -0.01 0.05 -0.08 -0.04 7.22 7.13 2jwoA6 TRP 416 HE1 -0.01 0.11 0.05 -0.04 10.20 10.30 2jwoA6 TRP 416 HE3 -0.19 0.21 -0.25 -0.04 7.59 7.32 2jwoA6 TRP 416 HZ2 -0.03 0.22 0.07 -0.04 7.44 7.66 2jwoA6 TRP 416 HZ3 -0.52 -0.02 -0.29 -0.04 7.13 6.26 2jwoA6 TRP 416 HH2 -0.03 0.07 -0.17 -0.04 7.19 7.02 2jwoA6 ILE 417 H 0.22 0.40 -0.38 -0.55 8.25 7.95 2jwoA6 ILE 417 HA 0.13 0.24 0.81 -0.75 4.18 4.61 2jwoA6 ILE 417 HB 0.08 -0.07 0.17 -0.04 1.89 2.02 2jwoA6 ILE 417 HG12 0.15 -0.05 -0.14 -0.04 1.49 1.41 2jwoA6 ILE 417 HG13 0.08 0.14 -0.22 -0.04 1.21 1.17 2jwoA6 ILE 417 HG23 0.03 0.03 -0.29 -0.04 0.93 0.66 2jwoA6 ILE 417 HD13 0.07 0.01 0.01 -0.04 0.88 0.93 2jwoA6 THR 418 H 0.10 0.16 0.16 -0.55 8.28 8.15 2jwoA6 THR 418 HA 0.18 0.09 0.79 -0.75 4.39 4.69 2jwoA6 THR 418 HB 0.09 -0.02 0.10 -0.04 4.32 4.44 2jwoA6 THR 418 HG23 0.09 0.05 -0.06 -0.04 1.22 1.25 2jwoA6 CYS 419 H 0.14 0.03 0.24 -0.55 8.50 8.36 2jwoA6 CYS 419 HA 0.07 0.29 0.76 -0.75 4.58 4.95 2jwoA6 CYS 419 HB2 -0.11 -0.13 0.32 -0.04 2.97 3.01 2jwoA6 CYS 419 HB3 0.00 0.02 -0.23 -0.04 2.97 2.72 2jwoA6 CYS 420 H 0.09 0.12 0.24 -0.55 8.50 8.40 2jwoA6 CYS 420 HA 0.06 0.13 0.41 -0.75 4.58 4.43 2jwoA6 CYS 420 HB2 0.09 -0.10 -0.60 -0.04 2.97 2.31 2jwoA6 CYS 420 HB3 0.06 -0.15 -0.04 -0.04 2.97 2.80 2jwoA6 PRO 421 HA 0.03 0.15 0.54 -0.51 4.44 4.65 2jwoA6 PRO 421 HB2 0.02 0.08 0.05 -0.04 2.28 2.38 2jwoA6 PRO 421 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 2jwoA6 PRO 421 HG2 0.01 0.08 0.03 -0.04 2.03 2.11 2jwoA6 PRO 421 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 2jwoA6 PRO 421 HD2 0.03 0.11 0.18 -0.04 3.68 3.96 2jwoA6 PRO 421 HD3 0.01 0.12 0.20 -0.04 3.65 3.95 2jwoA6 THR 422 H 0.04 0.02 -0.33 -0.55 8.28 7.47 2jwoA6 THR 422 HA 0.04 0.26 0.75 -0.75 4.39 4.68 2jwoA6 THR 422 HB 0.03 0.03 0.17 -0.04 4.32 4.51 2jwoA6 THR 422 HG23 0.02 0.05 -0.21 -0.04 1.22 1.04 2jwoA6 CYS 423 H 0.07 0.17 -0.19 -0.55 8.50 8.00 2jwoA6 CYS 423 HA 0.09 0.14 0.57 -0.75 4.58 4.63 2jwoA6 CYS 423 HB2 0.12 -0.07 0.08 -0.04 2.97 3.05 2jwoA6 CYS 423 HB3 0.11 0.12 0.16 -0.04 2.97 3.32 2jwoA6 ASP 424 H 0.09 0.02 0.12 -0.55 8.40 8.09 2jwoA6 ASP 424 HA 0.08 0.18 0.48 -0.75 4.63 4.61 2jwoA6 ASP 424 HB2 0.06 -0.01 -0.24 -0.04 2.71 2.48 2jwoA6 ASP 424 HB3 0.06 -0.02 0.09 -0.04 2.70 2.80 2jwoA6 VAL 425 H 0.08 -0.00 0.11 -0.55 8.24 7.88 2jwoA6 VAL 425 HA 0.11 0.01 0.41 -0.75 4.13 3.90 2jwoA6 VAL 425 HB -0.11 0.23 0.21 -0.04 2.12 2.41 2jwoA6 VAL 425 HG13 -0.58 -0.02 -0.05 -0.04 0.97 0.27 2jwoA6 VAL 425 HG23 -0.53 -0.03 0.05 -0.04 0.95 0.39 2jwoA6 ASP 426 H 0.30 0.17 0.12 -0.55 8.40 8.45 2jwoA6 ASP 426 HA 0.17 0.05 0.51 -0.75 4.63 4.61 2jwoA6 ASP 426 HB2 0.08 0.19 -0.67 -0.04 2.71 2.26 2jwoA6 ASP 426 HB3 -0.01 -0.12 -0.03 -0.04 2.70 2.50 2jwoA6 ILE 427 H -1.86 0.22 0.13 -0.55 8.25 6.19 2jwoA6 ILE 427 HA 0.03 0.07 0.36 -0.75 4.18 3.89 2jwoA6 ILE 427 HB -1.73 0.00 0.13 -0.04 1.89 0.26 2jwoA6 ILE 427 HG12 -0.16 0.01 -0.04 -0.04 1.49 1.27 2jwoA6 ILE 427 HG13 -0.02 0.08 0.09 -0.04 1.21 1.31 2jwoA6 ILE 427 HG23 -0.69 0.02 -0.00 -0.04 0.93 0.21 2jwoA6 ILE 427 HD13 0.26 0.00 0.02 -0.04 0.88 1.13 2jwoA6 ASN 428 H -0.26 0.00 -0.50 -0.55 8.53 7.22 2jwoA6 ASN 428 HA -0.08 0.05 0.34 -0.75 4.76 4.32 2jwoA6 ASN 428 HB2 -0.11 -0.03 0.06 -0.04 2.88 2.76 2jwoA6 ASN 428 HB3 -0.05 0.02 -0.04 -0.04 2.79 2.68 2jwoA6 ASN 428 HD21 -0.02 0.01 -0.06 -0.04 7.03 6.92 2jwoA6 ASN 428 HD22 -0.02 -0.00 -0.03 -0.04 7.74 7.65 2jwoA6 THR 429 H 0.05 0.42 -0.40 -0.55 8.28 7.80 2jwoA6 THR 429 HA 0.03 0.16 0.69 -0.75 4.39 4.51 2jwoA6 THR 429 HB 0.02 0.02 -0.21 -0.04 4.32 4.11 2jwoA6 THR 429 HG23 0.08 -0.01 -0.06 -0.04 1.22 1.19 2jwoA6 TRP 430 H 0.23 0.15 0.05 -0.55 7.97 7.85 2jwoA6 TRP 430 HA 0.04 0.14 0.81 -0.75 4.62 4.85 2jwoA6 TRP 430 HB2 0.21 -0.10 -0.17 -0.04 3.23 3.13 2jwoA6 TRP 430 HB3 0.31 -0.06 -0.26 -0.04 3.23 3.18 2jwoA6 TRP 430 HD1 0.03 0.02 0.00 -0.04 7.22 7.23 2jwoA6 TRP 430 HE1 -0.01 -0.10 0.00 -0.04 10.20 10.05 2jwoA6 TRP 430 HE3 0.46 0.06 -0.51 -0.04 7.59 7.57 2jwoA6 TRP 430 HZ2 0.16 -0.17 -0.14 -0.04 7.44 7.24 2jwoA6 TRP 430 HZ3 0.22 -0.01 -0.67 -0.04 7.13 6.63 2jwoA6 TRP 430 HH2 0.14 -0.03 -0.40 -0.04 7.19 6.86 2jwoA6 VAL 431 H -1.90 0.14 0.12 -0.55 8.24 6.05 2jwoA6 VAL 431 HA -0.12 0.19 0.58 -0.75 4.13 4.02 2jwoA6 VAL 431 HB -0.19 0.08 -0.04 -0.04 2.12 1.93 2jwoA6 VAL 431 HG13 -0.08 0.03 -0.33 -0.04 0.97 0.55 2jwoA6 VAL 431 HG23 -0.37 -0.02 -0.20 -0.04 0.95 0.33 2jwoA6 PRO 432 HA -0.03 -0.10 0.32 -0.51 4.44 4.11 2jwoA6 PRO 432 HB2 0.04 0.11 -0.03 -0.04 2.28 2.36 2jwoA6 PRO 432 HB3 0.20 0.10 -0.16 -0.04 2.02 2.12 2jwoA6 PRO 432 HG2 -0.03 0.02 0.13 -0.04 2.03 2.11 2jwoA6 PRO 432 HG3 0.07 0.14 0.14 -0.04 2.03 2.34 2jwoA6 PRO 432 HD2 -0.09 0.12 0.16 -0.04 3.68 3.83 2jwoA6 PRO 432 HD3 0.09 0.13 0.15 -0.04 3.65 3.99 2jwoA6 PHE 433 H -0.32 0.08 0.22 -0.55 8.34 7.77 2jwoA6 PHE 433 HA -0.30 0.21 0.64 -0.75 4.62 4.41 2jwoA6 PHE 433 HB2 -0.67 0.07 0.08 -0.04 3.15 2.59 2jwoA6 PHE 433 HB3 -0.89 -0.09 -0.02 -0.04 3.06 2.02 2jwoA6 PHE 433 HD2 -0.30 -0.03 -0.13 -0.04 7.28 6.78 2jwoA6 PHE 433 HE2 -0.12 -0.00 -0.02 -0.04 7.38 7.19 2jwoA6 PHE 433 HZ -0.09 0.01 -0.01 -0.04 7.32 7.19 2jwoA6 TYR 434 H -0.16 -0.05 0.05 -0.55 8.29 7.58 2jwoA6 TYR 434 HA 0.06 0.09 0.61 -0.75 4.56 4.57 2jwoA6 TYR 434 HB2 0.14 0.00 0.05 -0.04 3.06 3.22 2jwoA6 TYR 434 HB3 0.10 0.01 0.08 -0.04 2.98 3.12 2jwoA6 TYR 434 HD2 0.23 0.11 0.05 -0.04 7.15 7.49 2jwoA6 TYR 434 HE2 0.29 -0.02 0.03 -0.04 6.85 7.10 2jwoA6 SER 435 H 0.14 0.08 0.17 -0.55 8.46 8.29 2jwoA6 SER 435 HA 0.04 0.21 0.46 -0.75 4.49 4.45 2jwoA6 SER 435 HB2 0.02 0.01 0.11 -0.04 3.95 4.05 2jwoA6 SER 435 HB3 0.05 -0.09 0.15 -0.04 3.93 4.01 2jwoA6 THR 436 H 0.10 -0.03 0.03 -0.55 8.28 7.84 2jwoA6 THR 436 HA 0.05 0.09 0.37 -0.75 4.39 4.15 2jwoA6 THR 436 HB 0.05 -0.01 0.11 -0.04 4.32 4.44 2jwoA6 THR 436 HG23 0.07 -0.07 -0.05 -0.04 1.22 1.14 2jwoA6 GLU 437 H 0.17 -0.15 -0.73 -0.55 8.60 7.34 2jwoA6 GLU 437 HA 0.11 0.10 0.46 -0.75 4.29 4.20 2jwoA6 GLU 437 HB2 0.34 0.05 -0.07 -0.04 2.09 2.37 2jwoA6 GLU 437 HB3 0.27 -0.09 0.13 -0.04 1.99 2.26 2jwoA6 GLU 437 HG2 0.13 -0.10 -0.12 -0.04 2.34 2.20 2jwoA6 GLU 437 HG3 0.26 -0.10 0.01 -0.04 2.34 2.46 2jwoA6 LEU 438 H 0.16 -0.11 0.14 -0.55 8.37 8.02 2jwoA6 LEU 438 HA 0.11 0.30 0.86 -0.75 4.35 4.87 2jwoA6 LEU 438 HB2 0.09 0.00 -0.11 -0.04 1.64 1.58 2jwoA6 LEU 438 HB3 0.11 -0.04 0.02 -0.04 1.64 1.68 2jwoA6 LEU 438 HG 0.08 0.05 0.10 -0.04 1.64 1.82 2jwoA6 LEU 438 HD13 0.05 0.03 -0.05 -0.04 0.93 0.92 2jwoA6 LEU 438 HD23 0.07 -0.01 -0.04 -0.04 0.89 0.87 2jwoA6 ASN 439 H 0.19 -0.00 0.13 -0.55 8.53 8.30 2jwoA6 ASN 439 HA 0.45 0.17 0.56 -0.75 4.76 5.18 2jwoA6 ASN 439 HB2 0.20 0.11 -0.29 -0.04 2.88 2.86 2jwoA6 ASN 439 HB3 0.21 -0.02 0.05 -0.04 2.79 2.98 2jwoA6 ASN 439 HD21 0.27 0.11 0.13 -0.04 7.03 7.50 2jwoA6 ASN 439 HD22 0.29 0.01 0.05 -0.04 7.74 8.05 2jwoA6 LYS 440 H 0.39 0.13 0.08 -0.55 8.42 8.46 2jwoA6 LYS 440 HA -0.90 0.15 0.56 -0.75 4.32 3.38 2jwoA6 LYS 440 HB2 -0.36 0.03 0.06 -0.04 1.87 1.55 2jwoA6 LYS 440 HB3 -0.15 0.14 -0.21 -0.04 1.79 1.53 2jwoA6 LYS 440 HG2 0.03 -0.04 -0.09 -0.04 1.46 1.32 2jwoA6 LYS 440 HG3 0.06 -0.12 0.04 -0.04 1.46 1.40 2jwoA6 LYS 440 HD2 0.01 0.00 -0.09 -0.04 1.69 1.58 2jwoA6 LYS 440 HD3 -0.02 0.17 -0.15 -0.04 1.68 1.63 2jwoA6 LYS 440 HE2 -0.04 -0.06 -0.03 -0.04 2.99 2.82 2jwoA6 LYS 440 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.87 2jwoA6 PRO 441 HA 0.59 0.02 0.47 -0.51 4.44 5.01 2jwoA6 PRO 441 HB2 0.02 -0.03 -0.07 -0.04 2.28 2.17 2jwoA6 PRO 441 HB3 -0.23 0.03 0.07 -0.04 2.02 1.85 2jwoA6 PRO 441 HG2 -0.45 0.06 0.09 -0.04 2.03 1.69 2jwoA6 PRO 441 HG3 -1.01 0.09 0.02 -0.04 2.03 1.09 2jwoA6 PRO 441 HD2 -1.18 0.06 0.18 -0.04 3.68 2.70 2jwoA6 PRO 441 HD3 -2.32 0.16 0.07 -0.04 3.65 1.51 2jwoA6 ALA 442 H -0.09 0.05 0.12 -0.55 8.40 7.94 2jwoA6 ALA 442 HA -0.28 0.19 0.62 -0.75 4.34 4.11 2jwoA6 ALA 442 HB3 -0.41 -0.00 0.15 -0.04 1.41 1.10 2jwoA6 MET 443 H -0.79 0.30 -0.05 -0.55 8.47 7.38 2jwoA6 MET 443 HA -0.18 -0.06 0.08 -0.75 4.52 3.60 2jwoA6 MET 443 HB2 -1.50 0.02 0.02 -0.04 2.15 0.65 2jwoA6 MET 443 HB3 -0.03 0.06 -0.20 -0.04 2.03 1.82 2jwoA6 MET 443 HG2 -0.50 -0.15 -0.54 -0.04 2.63 1.39 2jwoA6 MET 443 HG3 -0.65 0.01 -0.12 -0.04 2.56 1.76 2jwoA6 MET 443 HE3 -0.53 -0.00 -0.06 -0.04 2.10 1.46 2jwoA6 ILE 444 H -0.00 0.67 0.30 -0.55 8.25 8.67 2jwoA6 ILE 444 HA 0.15 0.20 0.85 -0.75 4.18 4.63 2jwoA6 ILE 444 HB -0.84 0.05 0.03 -0.04 1.89 1.08 2jwoA6 ILE 444 HG12 -0.05 -0.07 -0.11 -0.04 1.49 1.22 2jwoA6 ILE 444 HG13 -0.16 0.07 0.16 -0.04 1.21 1.24 2jwoA6 ILE 444 HG23 -0.05 0.01 -0.13 -0.04 0.93 0.72 2jwoA6 ILE 444 HD13 -0.51 -0.01 -0.34 -0.04 0.88 -0.02 2jwoA6 TYR 445 H -0.63 0.18 0.13 -0.55 8.29 7.41 2jwoA6 TYR 445 HA -1.17 0.43 0.95 -0.75 4.56 4.02 2jwoA6 TYR 445 HB2 -1.16 0.05 -0.05 -0.04 3.06 1.85 2jwoA6 TYR 445 HB3 -2.04 -0.05 -0.04 -0.04 2.98 0.80 2jwoA6 TYR 445 HD2 -0.36 0.11 -0.14 -0.04 7.15 6.72 2jwoA6 TYR 445 HE2 -0.16 0.02 -0.03 -0.04 6.85 6.65 2jwoA6 CYS 446 H -0.50 0.42 0.30 -0.55 8.50 8.17 2jwoA6 CYS 446 HA -0.27 0.00 0.41 -0.75 4.58 3.96 2jwoA6 CYS 446 HB2 -0.39 0.04 0.15 -0.04 2.97 2.73 2jwoA6 CYS 446 HB3 0.12 -0.06 0.17 -0.04 2.97 3.15 2jwoA6 SER 447 H -0.21 0.25 0.28 -0.55 8.46 8.24 2jwoA6 SER 447 HA 0.01 0.10 0.66 -0.75 4.49 4.51 2jwoA6 SER 447 HB2 -0.35 0.02 0.18 -0.04 3.95 3.76 2jwoA6 SER 447 HB3 -0.89 0.06 0.11 -0.04 3.93 3.17 2jwoA6 HIS 448 H 0.27 -0.11 0.01 -0.55 8.41 8.03 2jwoA6 HIS 448 HA 0.25 0.04 0.31 -0.75 4.63 4.48 2jwoA6 HIS 448 HB2 0.33 -0.04 0.15 -0.04 3.26 3.65 2jwoA6 HIS 448 HB3 -0.09 0.11 -0.09 -0.04 3.20 3.09 2jwoA6 HIS 448 HD2 -0.50 -0.01 0.01 -0.04 6.97 6.42 2jwoA6 HIS 448 HE1 -0.04 0.02 0.04 -0.04 7.75 7.72 2jwoA6 GLY 449 H -0.60 0.05 0.10 -0.55 8.43 7.43 2jwoA6 GLY 449 HA2 -0.08 0.04 0.38 -0.51 4.01 3.84 2jwoA6 GLY 449 HA3 -0.24 0.00 0.30 -0.51 4.01 3.56 2jwoA6 ASP 450 H -0.06 0.07 0.14 -0.55 8.40 8.00 2jwoA6 ASP 450 HA -0.04 -0.00 0.34 -0.75 4.63 4.17 2jwoA6 ASP 450 HB2 -0.12 0.10 -0.52 -0.04 2.71 2.13 2jwoA6 ASP 450 HB3 -0.06 -0.00 0.15 -0.04 2.70 2.75 2jwoA6 GLY 451 H -0.02 0.02 -0.11 -0.55 8.43 7.78 2jwoA6 GLY 451 HA2 0.11 -0.09 0.19 -0.51 4.01 3.71 2jwoA6 GLY 451 HA3 -0.02 0.20 0.26 -0.51 4.01 3.94 2jwoA6 HIS 452 H 0.04 -0.03 0.26 -0.55 8.41 8.14 2jwoA6 HIS 452 HA -0.09 0.22 0.86 -0.75 4.63 4.87 2jwoA6 HIS 452 HB2 0.04 -0.02 0.11 -0.04 3.26 3.35 2jwoA6 HIS 452 HB3 0.01 0.14 -0.06 -0.04 3.20 3.25 2jwoA6 HIS 452 HD2 0.05 0.07 -0.15 -0.04 6.97 6.90 2jwoA6 HIS 452 HE1 0.42 -0.11 -0.03 -0.04 7.75 7.98 2jwoA6 TRP 453 H 0.24 0.17 0.16 -0.55 7.97 7.99 2jwoA6 TRP 453 HA -0.13 0.43 0.89 -0.75 4.62 5.06 2jwoA6 TRP 453 HB2 0.03 -0.01 0.16 -0.04 3.23 3.37 2jwoA6 TRP 453 HB3 0.02 -0.04 -0.05 -0.04 3.23 3.12 2jwoA6 TRP 453 HD1 0.03 0.00 -0.06 -0.04 7.22 7.16 2jwoA6 TRP 453 HE1 -0.00 0.01 -0.10 -0.04 10.20 10.07 2jwoA6 TRP 453 HE3 -0.15 -0.04 -0.55 -0.04 7.59 6.81 2jwoA6 TRP 453 HZ2 -0.04 0.00 -0.09 -0.04 7.44 7.27 2jwoA6 TRP 453 HZ3 -0.09 0.21 -0.19 -0.04 7.13 7.02 2jwoA6 TRP 453 HH2 0.01 0.01 -0.07 -0.04 7.19 7.10 2jwoA6 VAL 454 H -0.01 0.61 0.34 -0.55 8.24 8.62 2jwoA6 VAL 454 HA -0.19 0.16 0.83 -0.75 4.13 4.17 2jwoA6 VAL 454 HB -0.01 0.05 0.16 -0.04 2.12 2.28 2jwoA6 VAL 454 HG13 0.02 0.03 -0.28 -0.04 0.97 0.70 2jwoA6 VAL 454 HG23 -0.17 0.02 -0.03 -0.04 0.95 0.72 2jwoA6 HIS 455 H -0.57 0.14 0.09 -0.55 8.41 7.53 2jwoA6 HIS 455 HA -0.06 0.05 0.26 -0.75 4.63 4.12 2jwoA6 HIS 455 HB2 0.07 -0.02 0.00 -0.04 3.26 3.27 2jwoA6 HIS 455 HB3 0.09 -0.08 0.03 -0.04 3.20 3.20 2jwoA6 HIS 455 HD2 -0.24 -0.06 -0.08 -0.04 6.97 6.54 2jwoA6 HIS 455 HE1 0.04 0.38 -0.12 -0.04 7.75 8.00 2jwoA6 ALA 456 H 0.14 0.11 0.10 -0.55 8.40 8.21 2jwoA6 ALA 456 HA 0.12 0.21 0.63 -0.75 4.34 4.54 2jwoA6 ALA 456 HB3 0.10 0.03 0.06 -0.04 1.41 1.56 2jwoA6 GLN 457 H 0.30 0.07 0.06 -0.55 8.47 8.35 2jwoA6 GLN 457 HA 0.13 0.16 0.31 -0.75 4.36 4.21 2jwoA6 GLN 457 HB2 0.24 -0.01 0.07 -0.04 2.15 2.40 2jwoA6 GLN 457 HB3 0.22 -0.08 0.03 -0.04 2.02 2.15 2jwoA6 GLN 457 HG2 -0.16 0.01 -0.05 -0.04 2.40 2.16 2jwoA6 GLN 457 HG3 0.01 0.07 -0.24 -0.04 2.39 2.19 2jwoA6 GLN 457 HE21 -0.02 0.04 -0.02 -0.04 6.97 6.93 2jwoA6 GLN 457 HE22 0.01 0.02 -0.00 -0.04 7.69 7.68 2jwoA6 CYS 458 H 0.19 -0.11 -0.75 -0.55 8.50 7.28 2jwoA6 CYS 458 HA 0.09 0.09 0.27 -0.75 4.58 4.28 2jwoA6 CYS 458 HB2 0.20 -0.01 -0.18 -0.04 2.97 2.95 2jwoA6 CYS 458 HB3 0.15 0.05 -0.14 -0.04 2.97 2.98 2jwoA6 MET 459 H 0.10 0.27 -0.46 -0.55 8.47 7.84 2jwoA6 MET 459 HA 0.05 0.07 0.56 -0.75 4.52 4.45 2jwoA6 MET 459 HB2 0.08 0.14 0.21 -0.04 2.15 2.54 2jwoA6 MET 459 HB3 0.05 0.02 0.05 -0.04 2.03 2.11 2jwoA6 MET 459 HG2 0.06 -0.13 0.04 -0.04 2.63 2.56 2jwoA6 MET 459 HG3 0.05 0.00 0.02 -0.04 2.56 2.60 2jwoA6 MET 459 HE3 0.07 -0.06 0.04 -0.04 2.10 2.11 2jwoA6 ASP 460 H 0.06 0.06 0.07 -0.55 8.40 8.04 2jwoA6 ASP 460 HA 0.03 0.14 0.33 -0.75 4.63 4.38 2jwoA6 ASP 460 HB2 0.01 -0.04 0.17 -0.04 2.71 2.81 2jwoA6 ASP 460 HB3 0.02 0.29 -0.05 -0.04 2.70 2.92 2jwoA6 LEU 461 H 0.07 0.18 0.06 -0.55 8.37 8.13 2jwoA6 LEU 461 HA 0.02 0.21 0.83 -0.75 4.35 4.65 2jwoA6 LEU 461 HB2 0.10 -0.06 -0.10 -0.04 1.64 1.54 2jwoA6 LEU 461 HB3 0.06 -0.02 0.02 -0.04 1.64 1.66 2jwoA6 LEU 461 HG 0.02 -0.06 -0.35 -0.04 1.64 1.21 2jwoA6 LEU 461 HD13 0.11 0.01 -0.02 -0.04 0.93 0.98 2jwoA6 LEU 461 HD23 -0.10 0.03 -0.06 -0.04 0.89 0.72 2jwoA6 GLU 462 H 0.06 0.08 0.14 -0.55 8.60 8.33 2jwoA6 GLU 462 HA 0.13 0.30 0.85 -0.75 4.29 4.81 2jwoA6 GLU 462 HB2 0.05 0.15 -0.08 -0.04 2.09 2.17 2jwoA6 GLU 462 HB3 0.06 -0.21 0.05 -0.04 1.99 1.85 2jwoA6 GLU 462 HG2 0.07 -0.18 0.15 -0.04 2.34 2.34 2jwoA6 GLU 462 HG3 0.09 0.13 0.14 -0.04 2.34 2.66 2jwoA6 GLU 463 H 0.13 0.24 0.15 -0.55 8.60 8.58 2jwoA6 GLU 463 HA 0.23 0.08 0.40 -0.75 4.29 4.24 2jwoA6 GLU 463 HB2 0.13 0.09 0.15 -0.04 2.09 2.42 2jwoA6 GLU 463 HB3 0.08 -0.03 0.17 -0.04 1.99 2.17 2jwoA6 GLU 463 HG2 0.05 0.08 0.04 -0.04 2.34 2.48 2jwoA6 GLU 463 HG3 0.09 0.01 -0.14 -0.04 2.34 2.26 2jwoA6 ARG 464 H 0.07 0.09 -0.08 -0.55 8.46 7.99 2jwoA6 ARG 464 HA 0.07 0.13 0.43 -0.75 4.34 4.22 2jwoA6 ARG 464 HB2 0.04 0.06 0.12 -0.04 1.90 2.08 2jwoA6 ARG 464 HB3 0.04 -0.10 0.13 -0.04 1.80 1.84 2jwoA6 ARG 464 HG2 0.07 -0.01 -0.20 -0.04 1.67 1.50 2jwoA6 ARG 464 HG3 0.05 0.05 0.02 -0.04 1.67 1.75 2jwoA6 ARG 464 HD2 0.03 0.02 0.01 -0.04 3.22 3.24 2jwoA6 ARG 464 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.17 2jwoA6 THR 465 H 0.04 0.05 -0.11 -0.55 8.28 7.72 2jwoA6 THR 465 HA -0.01 0.08 0.34 -0.75 4.39 4.05 2jwoA6 THR 465 HB 0.02 -0.09 0.11 -0.04 4.32 4.33 2jwoA6 THR 465 HG23 -0.10 0.04 0.03 -0.04 1.22 1.15 2jwoA6 LEU 466 H 0.08 0.37 -0.47 -0.55 8.37 7.80 2jwoA6 LEU 466 HA 0.12 0.03 0.36 -0.75 4.35 4.11 2jwoA6 LEU 466 HB2 0.11 0.21 0.15 -0.04 1.64 2.07 2jwoA6 LEU 466 HB3 0.07 0.03 0.00 -0.04 1.64 1.70 2jwoA6 LEU 466 HG 0.11 -0.06 -0.01 -0.04 1.64 1.64 2jwoA6 LEU 466 HD13 -0.06 -0.02 -0.03 -0.04 0.93 0.77 2jwoA6 LEU 466 HD23 0.02 0.02 0.01 -0.04 0.89 0.90 2jwoA6 ILE 467 H 0.09 0.39 -0.13 -0.55 8.25 8.05 2jwoA6 ILE 467 HA 0.06 0.03 0.44 -0.75 4.18 3.96 2jwoA6 ILE 467 HB 0.07 0.10 0.31 -0.04 1.89 2.33 2jwoA6 ILE 467 HG12 0.04 -0.03 0.03 -0.04 1.49 1.49 2jwoA6 ILE 467 HG13 0.04 0.03 0.05 -0.04 1.21 1.30 2jwoA6 ILE 467 HG23 0.07 -0.01 -0.07 -0.04 0.93 0.87 2jwoA6 ILE 467 HD13 0.06 -0.03 0.03 -0.04 0.88 0.90 2jwoA6 HIS 468 H 0.16 0.56 -0.02 -0.55 8.41 8.56 2jwoA6 HIS 468 HA 0.02 0.03 0.36 -0.75 4.63 4.29 2jwoA6 HIS 468 HB2 0.01 -0.06 0.06 -0.04 3.26 3.23 2jwoA6 HIS 468 HB3 0.00 0.05 0.17 -0.04 3.20 3.39 2jwoA6 HIS 468 HD2 0.00 -0.04 -0.01 -0.04 6.97 6.87 2jwoA6 HIS 468 HE1 -0.01 -0.01 -0.07 -0.04 7.75 7.62 2jwoA6 LEU 469 H 0.18 0.68 -0.09 -0.55 8.37 8.60 2jwoA6 LEU 469 HA 0.19 0.05 0.36 -0.75 4.35 4.20 2jwoA6 LEU 469 HB2 0.11 0.17 0.18 -0.04 1.64 2.06 2jwoA6 LEU 469 HB3 0.32 -0.04 0.03 -0.04 1.64 1.91 2jwoA6 LEU 469 HG -0.09 -0.06 0.01 -0.04 1.64 1.46 2jwoA6 LEU 469 HD13 -0.46 -0.04 -0.05 -0.04 0.93 0.33 2jwoA6 LEU 469 HD23 -0.27 -0.01 0.01 -0.04 0.89 0.57 2jwoA6 SER 470 H 0.11 0.27 -0.89 -0.55 8.46 7.41 2jwoA6 SER 470 HA 0.10 0.02 0.63 -0.75 4.49 4.49 2jwoA6 SER 470 HB2 0.07 0.01 0.14 -0.04 3.95 4.13 2jwoA6 SER 470 HB3 0.06 0.18 0.25 -0.04 3.93 4.37 2jwoA6 GLU 471 H 0.05 0.49 -0.43 -0.55 8.60 8.17 2jwoA6 GLU 471 HA 0.01 0.03 0.63 -0.75 4.29 4.21 2jwoA6 GLU 471 HB2 -0.06 0.01 0.15 -0.04 2.09 2.15 2jwoA6 GLU 471 HB3 -0.07 0.09 0.11 -0.04 1.99 2.07 2jwoA6 GLU 471 HG2 -0.09 -0.08 0.07 -0.04 2.34 2.20 2jwoA6 GLU 471 HG3 -0.03 -0.03 0.19 -0.04 2.34 2.43 2jwoA6 GLY 472 H 0.07 0.11 -0.59 -0.55 8.43 7.48 2jwoA6 GLY 472 HA2 0.07 0.00 0.31 -0.51 4.01 3.89 2jwoA6 GLY 472 HA3 0.03 0.03 0.51 -0.51 4.01 4.07 2jwoA6 SER 473 H 0.04 0.02 0.13 -0.55 8.46 8.11 2jwoA6 SER 473 HA 0.03 -0.04 0.30 -0.75 4.49 4.03 2jwoA6 SER 473 HB2 0.03 0.28 -0.08 -0.04 3.95 4.13 2jwoA6 SER 473 HB3 0.02 -0.15 0.15 -0.04 3.93 3.91 2jwoA6 ASN 474 H 0.03 0.02 0.10 -0.55 8.53 8.14 2jwoA6 ASN 474 HA 0.03 -0.08 0.38 -0.75 4.76 4.33 2jwoA6 ASN 474 HB2 0.07 0.35 -0.04 -0.04 2.88 3.22 2jwoA6 ASN 474 HB3 0.02 -0.08 -0.02 -0.04 2.79 2.67 2jwoA6 ASN 474 HD21 0.08 -0.07 0.06 -0.04 7.03 7.06 2jwoA6 ASN 474 HD22 0.15 0.00 -0.02 -0.04 7.74 7.83 2jwoA6 LYS 475 H -0.00 0.06 0.05 -0.55 8.42 7.97 2jwoA6 LYS 475 HA -0.13 0.06 0.33 -0.75 4.32 3.83 2jwoA6 LYS 475 HB2 -0.03 0.05 0.07 -0.04 1.87 1.92 2jwoA6 LYS 475 HB3 0.02 -0.02 0.10 -0.04 1.79 1.85 2jwoA6 LYS 475 HG2 0.04 -0.03 0.11 -0.04 1.46 1.53 2jwoA6 LYS 475 HG3 0.02 0.00 0.10 -0.04 1.46 1.54 2jwoA6 LYS 475 HD2 0.46 0.04 0.05 -0.04 1.69 2.20 2jwoA6 LYS 475 HD3 0.19 -0.01 0.04 -0.04 1.68 1.86 2jwoA6 LYS 475 HE2 0.05 -0.01 0.03 -0.04 2.99 3.02 2jwoA6 LYS 475 HE3 0.06 -0.01 0.03 -0.04 2.99 3.03 2jwoA6 TYR 476 H -0.10 0.41 0.41 -0.55 8.29 8.46 2jwoA6 TYR 476 HA -0.18 -0.02 0.40 -0.75 4.56 4.00 2jwoA6 TYR 476 HB2 -0.29 0.22 0.22 -0.04 3.06 3.17 2jwoA6 TYR 476 HB3 -0.57 -0.01 0.14 -0.04 2.98 2.50 2jwoA6 TYR 476 HD2 -0.19 0.06 -0.18 -0.04 7.15 6.80 2jwoA6 TYR 476 HE2 -0.09 -0.02 -0.12 -0.04 6.85 6.57 2jwoA6 TYR 477 H -0.07 0.20 0.19 -0.55 8.29 8.07 2jwoA6 TYR 477 HA 0.07 -0.10 0.91 -0.75 4.56 4.68 2jwoA6 TYR 477 HB2 -0.05 0.00 0.11 -0.04 3.06 3.08 2jwoA6 TYR 477 HB3 -0.00 0.10 -0.09 -0.04 2.98 2.95 2jwoA6 TYR 477 HD2 -0.01 -0.08 0.08 -0.04 7.15 7.11 2jwoA6 TYR 477 HE2 0.01 -0.09 -0.03 -0.04 6.85 6.70 2jwoA6 CYS 478 H 0.27 0.03 0.06 -0.55 8.50 8.32 2jwoA6 CYS 478 HA 0.13 0.12 0.29 -0.75 4.58 4.37 2jwoA6 CYS 478 HB2 0.09 0.05 0.14 -0.04 2.97 3.21 2jwoA6 CYS 478 HB3 0.12 0.04 0.10 -0.04 2.97 3.19 2jwoA6 ASN 479 H 0.05 0.15 0.14 -0.55 8.53 8.33 2jwoA6 ASN 479 HA 0.01 0.22 0.60 -0.75 4.76 4.83 2jwoA6 ASN 479 HB2 0.03 0.00 0.09 -0.04 2.88 2.96 2jwoA6 ASN 479 HB3 0.01 -0.02 0.12 -0.04 2.79 2.86 2jwoA6 ASN 479 HD21 0.01 -0.03 -0.06 -0.04 7.03 6.92 2jwoA6 ASN 479 HD22 0.00 0.04 -0.02 -0.04 7.74 7.72 2jwoA6 GLU 480 H -0.09 0.07 0.02 -0.55 8.60 8.06 2jwoA6 GLU 480 HA -0.13 0.16 0.49 -0.75 4.29 4.05 2jwoA6 GLU 480 HB2 -0.18 -0.04 0.12 -0.04 2.09 1.94 2jwoA6 GLU 480 HB3 -0.73 0.05 -0.02 -0.04 1.99 1.25 2jwoA6 GLU 480 HG2 -0.16 0.03 0.07 -0.04 2.34 2.24 2jwoA6 GLU 480 HG3 -0.10 0.03 0.08 -0.04 2.34 2.31 2jwoA6 HIS 481 H -0.03 0.09 -0.97 -0.55 8.41 6.95 2jwoA6 HIS 481 HA -0.06 0.23 0.68 -0.75 4.63 4.72 2jwoA6 HIS 481 HB2 0.17 -0.15 -0.05 -0.04 3.26 3.20 2jwoA6 HIS 481 HB3 0.01 0.03 0.13 -0.04 3.20 3.33 2jwoA6 HIS 481 HD2 0.12 0.10 0.02 -0.04 6.97 7.16 2jwoA6 HIS 481 HE1 -0.24 0.03 -0.09 -0.04 7.75 7.41 2jwoA6 VAL 482 H -0.05 0.14 -0.22 -0.55 8.24 7.55 2jwoA6 VAL 482 HA -0.24 0.21 0.86 -0.75 4.13 4.20 2jwoA6 VAL 482 HB 0.01 0.31 -0.06 -0.04 2.12 2.35 2jwoA6 VAL 482 HG13 -0.04 -0.01 -0.00 -0.04 0.97 0.89 2jwoA6 VAL 482 HG23 -0.03 -0.01 0.01 -0.04 0.95 0.88 2jwoA6 GLN 483 H -0.07 0.01 -0.04 -0.55 8.47 7.81 2jwoA6 GLN 483 HA -0.08 0.30 0.74 -0.75 4.36 4.56 2jwoA6 GLN 483 HB2 -0.04 -0.00 0.17 -0.04 2.15 2.24 2jwoA6 GLN 483 HB3 -0.04 0.02 -0.01 -0.04 2.02 1.94 2jwoA6 GLN 483 HG2 -0.04 -0.00 0.03 -0.04 2.40 2.35 2jwoA6 GLN 483 HG3 -0.04 0.02 -0.15 -0.04 2.39 2.19 2jwoA6 GLN 483 HE21 -0.03 0.02 0.00 -0.04 6.97 6.93 2jwoA6 GLN 483 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.63 2jwoA6 ILE 484 H -0.15 0.21 -0.66 -0.55 8.25 7.10 2jwoA6 ILE 484 HA -0.03 0.11 0.49 -0.75 4.18 3.99 2jwoA6 ILE 484 HB -0.00 -0.02 0.12 -0.04 1.89 1.95 2jwoA6 ILE 484 HG12 -0.35 -0.03 -0.29 -0.04 1.49 0.78 2jwoA6 ILE 484 HG13 -0.20 0.22 -0.32 -0.04 1.21 0.87 2jwoA6 ILE 484 HG23 0.03 -0.05 -0.10 -0.04 0.93 0.76 2jwoA6 ILE 484 HD13 -0.33 -0.03 0.02 -0.04 0.88 0.50 2jwoA6 ALA 485 H -0.05 0.36 -0.67 -0.55 8.40 7.49 2jwoA6 ALA 485 HA -0.03 -0.01 0.25 -0.75 4.34 3.79 2jwoA6 ALA 485 HB3 -0.02 -0.01 -0.16 -0.04 1.41 1.18 2jwoA6 ARG 486 H -0.03 0.28 0.35 -0.55 8.46 8.51 2jwoA6 ARG 486 HA -0.03 -0.09 0.35 -0.75 4.34 3.82 2jwoA6 ARG 486 HB2 -0.01 0.09 0.23 -0.04 1.90 2.16 2jwoA6 ARG 486 HB3 -0.02 -0.03 0.06 -0.04 1.80 1.76 2jwoA6 ARG 486 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.64 2jwoA6 ARG 486 HG3 -0.00 -0.02 0.06 -0.04 1.67 1.67 2jwoA6 ARG 486 HD2 0.02 0.01 0.04 -0.04 3.22 3.25 2jwoA6 ARG 486 HD3 0.03 -0.01 0.01 -0.04 3.22 3.21 2jwoA6 ALA 487 H -0.05 0.03 0.15 -0.55 8.40 7.99 2jwoA6 ALA 487 HA -0.05 -0.00 0.19 -0.75 4.34 3.72 2jwoA6 ALA 487 HB3 -0.07 -0.00 -0.12 -0.04 1.41 1.17